MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02379659

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O1CC1COc1ccccc1CCCCC

InChI:

InChI=1/C14H20O2/c1-2-3-4-7-12-8-5-6-9-14(12)16-11-13-10-15-13/h5-6,8-9,13H,2-4,7,10-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7396 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.94809	SlogP: 3.19687	Reactive groups: 1

Topological Properties
Globularity: 0.0647155	Sterimol/B1: 2.67743	Sterimol/B2: 3.35773	Sterimol/B3: 4.7539
Sterimol/B4: 7.549	Sterimol/L: 13.1192

Surface and Volume Properties
Accessible surface: 490.103	Positive charged surface: 317.578	Negative charged surface: 172.525	Volume: 243.75
Hydrophobic surface: 438.541	Hydrophilic surface: 51.562

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.